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4-Methoxyphenyl 2-phenylethenesulfonate

E3L050713
Internal ID: BDB050713
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB050713/BDB050713.sdf
Basic Properties
Compound ID
E3L050713
Internal ID
BDB050713
Molecular formula
C15H14O4S
Molecular weight
290.340000
Exact mass
290.061280
XLogP
3.0747
TPSA
52.6000
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 1294.00000000 nM
1 activity record(s) imported
InChIKey
VGUBZZARCMBYLX-VAWYXSNFSA-N
SMILES
COc1ccc(OS(=O)(=O)/C=C/c2ccccc2)cc1
Aliases
BDBM50275993 (preferred) 4-Methoxyphenyl 2-phenylethenesulfonate (source_name) BDBM50275993 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50275993 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50275993 Open - 10.1016/j.bmcl.2008.08.107 PMID: 18809325
PubChem CID6036014 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OS(=O)(=O)/C=C/c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050713/BDB050713.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050713/BDB050713.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050713/BDB050713.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050713/BDB050713.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050713/BDB050713.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50275993 IC50 1294 nM Low DOI: 10.1016/j.bmcl.2008.08.107
PMID: 18809325 		1